(1S,2S,9S)-N-(5-carbamoyl-2-fluorophenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carboxamide

• ChemBase编号: 696230
• 分子式: C19H23FN4O3
• 平均质量: 374.4093232
• 单一同位素质量: 374.17541884
• SMILES: N12[C@H]([C@@H]3CN(C(=O)Nc4cc(C(=O)N)ccc4F)C[C@H](C2)C3)CCCC1=O
• Canonical SMILES: O=C(N1C[C@H]2C[C@@H](C1)[C@H]1N(C2)C(=O)CCC1)Nc1cc(ccc1F)C(=O)N
• InChI: InChI=1S/C19H23FN4O3/c20-14-5-4-12(18(21)26)7-15(14)22-19(27)23-8-11-6-13(10-23)16-2-1-3-17(25)24(16)9-11/h4-5,7,11,13,16H,1-3,6,8-10H2,(H2,21,26)(H,22,27)/t11?,13?,16-/m0/s1
• InChIKey: RVSVVHOTERWXKW-TZDAIYRESA-N

名称和登记号

名称

• IUPAC标准名: (1S,2S,9S)-N-(5-carbamoyl-2-fluorophenyl)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]tridecane-11-carboxamide
• IUPAC传统名: (1S,2S,9S)-N-(5-carbamoyl-2-fluorophenyl)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]tridecane-11-carboxamide
• 别名: (1S,2S,9S)-N-[5-(aminocarbonyl)-2-fluorophenyl]-6-oxo-7,11-diazatricyclo[7.3.1.0~2,7~]tridecane-11-carboxamide

理论计算性质

JChem

• Acid pKa: 11.29146
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.29372793
• LogD (pH = 7.4): 0.29367685
• Log P: 0.29372966
• 摩尔折射率: 98.3341 cm^3
• 极化性: 36.39301 Å^3
• 极化表面积: 95.74 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: -0.2
• LOG S: -3.07
• 极化表面积: 95.74 Å^2
• 可自由旋转的化学键: 2